Geometry & MOs

Info

ID:	440912
PubChem CID:	135232163
Reduced:	ClIN4C16H18 (1)
Stoich.:	ABC4D16E18 (1)
Weight, g/mol:	227.152144
ΔH_f, kcal/mol:	66.17
Dipole, Da:	6.38
IP(EA), eV:	-9.39(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1,3-dimethyl-4-oxoazocane-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=NC2=CN=C(C=C2N1C3CCC(CC3)CC#N)Cl)I

DOS

IR

Vibrations